(4-chlorophenyl)methyl N-[4-[[(2-cyclobutylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate

C23H23ClN4O3 — CID 171823996

IUPAC(4-chlorophenyl)methyl N-[4-[[(2-cyclobutylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate
SMILESO=C(Nc1ccc(CNC(=O)c2ccnn2C2CCC2)cc1)OCc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN4O3/c24-18-8-4-17(5-9-18)15-31-23(30)27-19-10-6-16(7-11-19)14-25-22(29)21-12-13-26-28(21)20-2-1-3-20/h4-13,20H,1-3,14-15H2,(H,25,29)(H,27,30)
InChIKeyNTFAWZXNTVRWBR-UHFFFAOYSA-N
MW438.92 g/mol
LogP4.94
Rot. Bonds7

About (4-chlorophenyl)methyl N-[4-[[(2-cyclobutylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate

(4-chlorophenyl)methyl N-[4-[[(2-cyclobutylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate (PubChem CID 171823996) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-[[(2-cyclobutylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[4-[[(2-cyclobutylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate
PubChem CID171823996
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name(4-chlorophenyl)methyl N-[4-[[(2-cyclobutylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate
SMILESO=C(Nc1ccc(CNC(=O)c2ccnn2C2CCC2)cc1)OCc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN4O3/c24-18-8-4-17(5-9-18)15-31-23(30)27-19-10-6-16(7-11-19)14-25-22(29)21-12-13-26-28(21)20-2-1-3-20/h4-13,20H,1-3,14-15H2,(H,25,29)(H,27,30)
InChIKeyNTFAWZXNTVRWBR-UHFFFAOYSA-N
XLogP4.94
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chlorobenzyl (S)-(4-(1-(4-fluoro-1,3-dimethyl-1H-pyrazole-5-carboxamido)eth-yl)phenyl)carbamate
CID 171824042
4-chlorobenzyl (4-((3-(difluoromethyl)-1-methyl-1H-pyrazole-5-carboxamido)meth-yl)phenyl)carbamate
CID 171824343
4-chlorobenzyl (4-((4-fluoro-N,1,3-trimethyl-1H-pyrazole-5-carboxamido)meth-yl)phenyl)carbamate
CID 171824606
4-chlorobenzyl (S)-(4-(1-(3-(difluoromethyl)-1-methyl-1H-pyrazole-5-carboxamido)eth-yl)phenyl)carbamate
CID 171824711
4-chlorobenzyl (4-((4-fluoro-1,3-dimethyl-1H-pyrazole-5-carboxamido)meth-yl)phenyl)carbamate
CID 172115229
benzyl 3-[(2,4-dichlorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134789981
benzyl N-[(1R)-2-[3-(aminomethyl)anilino]-1-(1-methylpyrazol-4-yl)-2-oxoethyl]carbamate
CID 177664798
benzyl N-[3-chloro-5-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]carbamate
CID 177665261
Ethyl 3-(4-chlorophenyl)-1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]pyrazole-5-carboxylate
CID 142314497
(4-chlorophenyl)methyl N-[4-[[(4-fluoro-1H-pyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate
CID 171824306
(4-chlorophenyl)methyl N-[4-[1-[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]ethyl]phenyl]carbamate
CID 171824562
(4-chlorophenyl)methyl N-[4-[1-[(4-fluoro-1,3-dimethylpyrazole-5-carbonyl)amino]ethyl]phenyl]carbamate
CID 171824787

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-[4-[[(2-cyclobutylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-[4-[[(2-cyclobutylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate (CID 171823996) is (4-chlorophenyl)methyl N-[4-[[(2-cyclobutylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[4-[[(2-cyclobutylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-[4-[[(2-cyclobutylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate is O=C(Nc1ccc(CNC(=O)c2ccnn2C2CCC2)cc1)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-[4-[[(2-cyclobutylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate?
The InChIKey is NTFAWZXNTVRWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c24-18-8-4-17(5-9-18)15-31-23(30)27-19-10-6-16(7-11-19)14-25-22(29)21-12-13-26-28(21)20-2-1-3-20/h4-13,20H,1-3,14-15H2,(H,25,29)(H,27,30).
What are the key properties of (4-chlorophenyl)methyl N-[4-[[(2-cyclobutylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate?
(4-chlorophenyl)methyl N-[4-[[(2-cyclobutylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate has a molecular weight of 438.92 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[4-[[(2-cyclobutylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 171823996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).